(S)-N-((6S,9S,12S,15S,18S,21S,24S,27S)-12-((1H-indol-3-yl)methyl)-1,31-diamino-6-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylcarbamoyl)-9,15-bis(4-aminobutyl)-24-sec-butyl-18-(3-guanidinopropyl)-21-(4-hydroxybenzyl)-1-imino-8,11,14,17,20,23,26-heptaoxo-2,7,10,13,16,19,22,25-octaazahentriacontan-27-yl)-6-amino-2-((S)-2-((S)-2-amino-4-methylpentanamido)propanamido)hexanamide

ID: ALA4791333

Chembl Id: CHEMBL4791333

PubChem CID: 162671180

Max Phase: Preclinical

Molecular Formula: C82H131N25O13

Molecular Weight: 1675.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

Standard InChI:  InChI=1S/C82H131N25O13/c1-6-48(4)68(107-77(117)62(28-14-18-38-86)100-72(112)59(25-11-15-35-83)98-70(110)49(5)97-71(111)56(87)41-47(2)3)80(120)106-66(42-50-31-33-53(108)34-32-50)78(118)103-63(29-19-39-93-81(89)90)74(114)99-61(27-13-17-37-85)76(116)105-67(44-52-46-96-58-24-10-8-22-55(52)58)79(119)102-60(26-12-16-36-84)73(113)101-64(30-20-40-94-82(91)92)75(115)104-65(69(88)109)43-51-45-95-57-23-9-7-21-54(51)57/h7-10,21-24,31-34,45-49,56,59-68,95-96,108H,6,11-20,25-30,35-44,83-87H2,1-5H3,(H2,88,109)(H,97,111)(H,98,110)(H,99,114)(H,100,112)(H,101,113)(H,102,119)(H,103,118)(H,104,115)(H,105,116)(H,106,120)(H,107,117)(H4,89,90,93)(H4,91,92,94)/t48-,49-,56-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1

Standard InChI Key:  NOCIOLSWFTUXGA-DDWAENMGSA-N

Alternative Forms

1. Parent:

   

   ALA4791333

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1675.11

Molecular Weight (Monoisotopic): 1674.0358

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References

1. Kumar SD,Shin SY.  (2020)  Antimicrobial and anti-inflammatory activities of short dodecapeptides derived from duck cathelicidin: Plausible mechanism of bactericidal action and endotoxin neutralization.,  204  [PMID:32698035] [10.1016/j.ejmech.2020.112580]

Source

Source(1):

• Scientific Literature